CONFLIST ACD        ACDBK ACD01 ACD02 ACD-1 

NATOM    ACDBK      0
NATOM    ACD01      54
NATOM    ACD02      54
NATOM    ACD-1      53

IATOM    ACD01  C1  0
IATOM    ACD01  O1  1
IATOM    ACD01  O2  2
IATOM    ACD01  C2  3
IATOM    ACD01  C3  4
IATOM    ACD01  C4  5
IATOM    ACD01  C5  6
IATOM    ACD01  C6  7
IATOM    ACD01  C7  8
IATOM    ACD01  C8  9
IATOM    ACD01  C9  10
IATOM    ACD01  C10 11
IATOM    ACD01  C11 12
IATOM    ACD01  C12 13
IATOM    ACD01  C13 14
IATOM    ACD01  C14 15
IATOM    ACD01  C15 16
IATOM    ACD01  C16 17
IATOM    ACD01  C17 18
IATOM    ACD01  C18 19
IATOM    ACD01  C19 20
IATOM    ACD01  C20 21
IATOM    ACD01  HO1 22
IATOM    ACD01 1H2  23
IATOM    ACD01 2H2  24
IATOM    ACD01 1H3  25
IATOM    ACD01 2H3  26
IATOM    ACD01 1H4  27
IATOM    ACD01 2H4  28
IATOM    ACD01 1H5  29
IATOM    ACD01 1H6  30
IATOM    ACD01 1H7  31
IATOM    ACD01 2H7  32
IATOM    ACD01 1H8  33
IATOM    ACD01 1H9  34
IATOM    ACD01 1H10 35
IATOM    ACD01 2H10 36
IATOM    ACD01 1H11 37
IATOM    ACD01 1H12 38
IATOM    ACD01 1H13 39
IATOM    ACD01 2H13 40
IATOM    ACD01 1H14 41
IATOM    ACD01 1H15 42
IATOM    ACD01 1H16 43
IATOM    ACD01 2H16 44
IATOM    ACD01 1H17 45
IATOM    ACD01 2H17 46
IATOM    ACD01 1H18 47
IATOM    ACD01 2H18 48
IATOM    ACD01 1H19 49
IATOM    ACD01 2H19 50
IATOM    ACD01 1H20 51
IATOM    ACD01 2H20 52
IATOM    ACD01 3H20 53
IATOM    ACD02  C1  0
IATOM    ACD02  O2  1
IATOM    ACD02  O1  2
IATOM    ACD02  C2  3
IATOM    ACD02  C3  4
IATOM    ACD02  C4  5
IATOM    ACD02  C5  6
IATOM    ACD02  C6  7
IATOM    ACD02  C7  8
IATOM    ACD02  C8  9
IATOM    ACD02  C9  10
IATOM    ACD02  C10 11
IATOM    ACD02  C11 12
IATOM    ACD02  C12 13
IATOM    ACD02  C13 14
IATOM    ACD02  C14 15
IATOM    ACD02  C15 16
IATOM    ACD02  C16 17
IATOM    ACD02  C17 18
IATOM    ACD02  C18 19
IATOM    ACD02  C19 20
IATOM    ACD02  C20 21
IATOM    ACD02  HO2 22
IATOM    ACD02 1H2  23
IATOM    ACD02 2H2  24
IATOM    ACD02 1H3  25
IATOM    ACD02 2H3  26
IATOM    ACD02 1H4  27
IATOM    ACD02 2H4  28
IATOM    ACD02 1H5  29
IATOM    ACD02 1H6  30
IATOM    ACD02 1H7  31
IATOM    ACD02 2H7  32
IATOM    ACD02 1H8  33
IATOM    ACD02 1H9  34
IATOM    ACD02 1H10 35
IATOM    ACD02 2H10 36
IATOM    ACD02 1H11 37
IATOM    ACD02 1H12 38
IATOM    ACD02 1H13 39
IATOM    ACD02 2H13 40
IATOM    ACD02 1H14 41
IATOM    ACD02 1H15 42
IATOM    ACD02 1H16 43
IATOM    ACD02 2H16 44
IATOM    ACD02 1H17 45
IATOM    ACD02 2H17 46
IATOM    ACD02 1H18 47
IATOM    ACD02 2H18 48
IATOM    ACD02 1H19 49
IATOM    ACD02 2H19 50
IATOM    ACD02 1H20 51
IATOM    ACD02 2H20 52
IATOM    ACD02 3H20 53
IATOM    ACD-1  C1  0
IATOM    ACD-1  O2  1
IATOM    ACD-1  O1  2
IATOM    ACD-1  C2  3
IATOM    ACD-1  C3  4
IATOM    ACD-1  C4  5
IATOM    ACD-1  C5  6
IATOM    ACD-1  C6  7
IATOM    ACD-1  C7  8
IATOM    ACD-1  C8  9
IATOM    ACD-1  C9  10
IATOM    ACD-1  C10 11
IATOM    ACD-1  C11 12
IATOM    ACD-1  C12 13
IATOM    ACD-1  C13 14
IATOM    ACD-1  C14 15
IATOM    ACD-1  C15 16
IATOM    ACD-1  C16 17
IATOM    ACD-1  C17 18
IATOM    ACD-1  C18 19
IATOM    ACD-1  C19 20
IATOM    ACD-1  C20 21
IATOM    ACD-1 1H2  22
IATOM    ACD-1 2H2  23
IATOM    ACD-1 1H3  24
IATOM    ACD-1 2H3  25
IATOM    ACD-1 1H4  26
IATOM    ACD-1 2H4  27
IATOM    ACD-1 1H5  28
IATOM    ACD-1 1H6  29
IATOM    ACD-1 1H7  30
IATOM    ACD-1 2H7  31
IATOM    ACD-1 1H8  32
IATOM    ACD-1 1H9  33
IATOM    ACD-1 1H10 34
IATOM    ACD-1 2H10 35
IATOM    ACD-1 1H11 36
IATOM    ACD-1 1H12 37
IATOM    ACD-1 1H13 38
IATOM    ACD-1 2H13 39
IATOM    ACD-1 1H14 40
IATOM    ACD-1 1H15 41
IATOM    ACD-1 1H16 42
IATOM    ACD-1 2H16 43
IATOM    ACD-1 1H17 44
IATOM    ACD-1 2H17 45
IATOM    ACD-1 1H18 46
IATOM    ACD-1 2H18 47
IATOM    ACD-1 1H19 48
IATOM    ACD-1 2H19 49
IATOM    ACD-1 1H20 50
IATOM    ACD-1 2H20 51
IATOM    ACD-1 3H20 52

ATOMNAME ACD01    0  C1 
ATOMNAME ACD01    1  O1 
ATOMNAME ACD01    2  O2 
ATOMNAME ACD01    3  C2 
ATOMNAME ACD01    4  C3 
ATOMNAME ACD01    5  C4 
ATOMNAME ACD01    6  C5 
ATOMNAME ACD01    7  C6 
ATOMNAME ACD01    8  C7 
ATOMNAME ACD01    9  C8 
ATOMNAME ACD01   10  C9 
ATOMNAME ACD01   11  C10
ATOMNAME ACD01   12  C11
ATOMNAME ACD01   13  C12
ATOMNAME ACD01   14  C13
ATOMNAME ACD01   15  C14
ATOMNAME ACD01   16  C15
ATOMNAME ACD01   17  C16
ATOMNAME ACD01   18  C17
ATOMNAME ACD01   19  C18
ATOMNAME ACD01   20  C19
ATOMNAME ACD01   21  C20
ATOMNAME ACD01   22  HO1
ATOMNAME ACD01   23 1H2 
ATOMNAME ACD01   24 2H2 
ATOMNAME ACD01   25 1H3 
ATOMNAME ACD01   26 2H3 
ATOMNAME ACD01   27 1H4 
ATOMNAME ACD01   28 2H4 
ATOMNAME ACD01   29 1H5 
ATOMNAME ACD01   30 1H6 
ATOMNAME ACD01   31 1H7 
ATOMNAME ACD01   32 2H7 
ATOMNAME ACD01   33 1H8 
ATOMNAME ACD01   34 1H9 
ATOMNAME ACD01   35 1H10
ATOMNAME ACD01   36 2H10
ATOMNAME ACD01   37 1H11
ATOMNAME ACD01   38 1H12
ATOMNAME ACD01   39 1H13
ATOMNAME ACD01   40 2H13
ATOMNAME ACD01   41 1H14
ATOMNAME ACD01   42 1H15
ATOMNAME ACD01   43 1H16
ATOMNAME ACD01   44 2H16
ATOMNAME ACD01   45 1H17
ATOMNAME ACD01   46 2H17
ATOMNAME ACD01   47 1H18
ATOMNAME ACD01   48 2H18
ATOMNAME ACD01   49 1H19
ATOMNAME ACD01   50 2H19
ATOMNAME ACD01   51 1H20
ATOMNAME ACD01   52 2H20
ATOMNAME ACD01   53 3H20
ATOMNAME ACD02    0  C1 
ATOMNAME ACD02    1  O2 
ATOMNAME ACD02    2  O1 
ATOMNAME ACD02    3  C2 
ATOMNAME ACD02    4  C3 
ATOMNAME ACD02    5  C4 
ATOMNAME ACD02    6  C5 
ATOMNAME ACD02    7  C6 
ATOMNAME ACD02    8  C7 
ATOMNAME ACD02    9  C8 
ATOMNAME ACD02   10  C9 
ATOMNAME ACD02   11  C10
ATOMNAME ACD02   12  C11
ATOMNAME ACD02   13  C12
ATOMNAME ACD02   14  C13
ATOMNAME ACD02   15  C14
ATOMNAME ACD02   16  C15
ATOMNAME ACD02   17  C16
ATOMNAME ACD02   18  C17
ATOMNAME ACD02   19  C18
ATOMNAME ACD02   20  C19
ATOMNAME ACD02   21  C20
ATOMNAME ACD02   22  HO2
ATOMNAME ACD02   23 1H2 
ATOMNAME ACD02   24 2H2 
ATOMNAME ACD02   25 1H3 
ATOMNAME ACD02   26 2H3 
ATOMNAME ACD02   27 1H4 
ATOMNAME ACD02   28 2H4 
ATOMNAME ACD02   29 1H5 
ATOMNAME ACD02   30 1H6 
ATOMNAME ACD02   31 1H7 
ATOMNAME ACD02   32 2H7 
ATOMNAME ACD02   33 1H8 
ATOMNAME ACD02   34 1H9 
ATOMNAME ACD02   35 1H10
ATOMNAME ACD02   36 2H10
ATOMNAME ACD02   37 1H11
ATOMNAME ACD02   38 1H12
ATOMNAME ACD02   39 1H13
ATOMNAME ACD02   40 2H13
ATOMNAME ACD02   41 1H14
ATOMNAME ACD02   42 1H15
ATOMNAME ACD02   43 1H16
ATOMNAME ACD02   44 2H16
ATOMNAME ACD02   45 1H17
ATOMNAME ACD02   46 2H17
ATOMNAME ACD02   47 1H18
ATOMNAME ACD02   48 2H18
ATOMNAME ACD02   49 1H19
ATOMNAME ACD02   50 2H19
ATOMNAME ACD02   51 1H20
ATOMNAME ACD02   52 2H20
ATOMNAME ACD02   53 3H20
ATOMNAME ACD-1    0  C1 
ATOMNAME ACD-1    1  O2 
ATOMNAME ACD-1    2  O1 
ATOMNAME ACD-1    3  C2 
ATOMNAME ACD-1    4  C3 
ATOMNAME ACD-1    5  C4 
ATOMNAME ACD-1    6  C5 
ATOMNAME ACD-1    7  C6 
ATOMNAME ACD-1    8  C7 
ATOMNAME ACD-1    9  C8 
ATOMNAME ACD-1   10  C9 
ATOMNAME ACD-1   11  C10
ATOMNAME ACD-1   12  C11
ATOMNAME ACD-1   13  C12
ATOMNAME ACD-1   14  C13
ATOMNAME ACD-1   15  C14
ATOMNAME ACD-1   16  C15
ATOMNAME ACD-1   17  C16
ATOMNAME ACD-1   18  C17
ATOMNAME ACD-1   19  C18
ATOMNAME ACD-1   20  C19
ATOMNAME ACD-1   21  C20
ATOMNAME ACD-1   22 1H2 
ATOMNAME ACD-1   23 2H2 
ATOMNAME ACD-1   24 1H3 
ATOMNAME ACD-1   25 2H3 
ATOMNAME ACD-1   26 1H4 
ATOMNAME ACD-1   27 2H4 
ATOMNAME ACD-1   28 1H5 
ATOMNAME ACD-1   29 1H6 
ATOMNAME ACD-1   30 1H7 
ATOMNAME ACD-1   31 2H7 
ATOMNAME ACD-1   32 1H8 
ATOMNAME ACD-1   33 1H9 
ATOMNAME ACD-1   34 1H10
ATOMNAME ACD-1   35 2H10
ATOMNAME ACD-1   36 1H11
ATOMNAME ACD-1   37 1H12
ATOMNAME ACD-1   38 1H13
ATOMNAME ACD-1   39 2H13
ATOMNAME ACD-1   40 1H14
ATOMNAME ACD-1   41 1H15
ATOMNAME ACD-1   42 1H16
ATOMNAME ACD-1   43 2H16
ATOMNAME ACD-1   44 1H17
ATOMNAME ACD-1   45 2H17
ATOMNAME ACD-1   46 1H18
ATOMNAME ACD-1   47 2H18
ATOMNAME ACD-1   48 1H19
ATOMNAME ACD-1   49 2H19
ATOMNAME ACD-1   50 1H20
ATOMNAME ACD-1   51 2H20
ATOMNAME ACD-1   52 3H20
### This is a temporary parameter file made for residue ACD ###
### Make sure that all the parameters are verified before using this file as a global parameter file ###

### Made by Silmilly Toribio
#1.Basic Conformer Information: name, pka, em, rxn.
# Arachidonic acid- Weak acid. pKa 4.90, from: Tetko, I. V.; Gasteiger, J.; Todeschini, R.; Mauri, A.; Livingstone, D.; Ertl, P.; Palyulin, V. A.; Radchenko, E. V.;  
Zefirov, N. S.; 
Makarenko, A. S.; Tanchuk, V. Y.; Prokopenko, V. V. Virtual computational chemistry laboratory - design and description, J. Comput. Aid. Mol. Des., 2005, 19, 453-63, 
article.
# Data for RXN was obtained from MCCE calculations using the rotamer with lower vdw term.
#23456789A123456789B123456789C
PROTON   ACD01      0
PKA      ACD01      0.0
ELECTRON ACD01      0 
EM       ACD01      0.0
RXN      ACD01      -2.458 

PROTON   ACD02      0
PKA      ACD02      0.0
ELECTRON ACD02      0
EM       ACD02      0.0
RXN      ACD02      -2.379 

PROTON   ACD-1      -1
PKA      ACD-1      4.9
ELECTRON ACD-1      0
EM       ACD-1      0.0
RXN      ACD-1      -17.484

# Made by Silmilly Toribio 03/18/09
#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I

#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  ACD01  C1  sp2       0     O1  0     O2  0     C2 
CONNECT  ACD01  O1  sp3       0     C1  0     HO1 
CONNECT  ACD01  O2  sp2       0     C1 
CONNECT  ACD01  C2  sp3       0     C1  0     C3  0    1H2  0    2H2
CONNECT  ACD01  C3  sp3       0     C2  0     C4  0    1H3  0    2H3
CONNECT  ACD01  C4  sp3       0     C3  0     C5  0    1H4  0    2H4
CONNECT  ACD01  C5  sp2       0     C4  0     C6  0    1H5      
CONNECT  ACD01  C6  sp2       0     C5  0     C7  0    1H6      
CONNECT  ACD01  C7  sp3       0     C6  0     C8  0    1H7  0    2H7
CONNECT  ACD01  C8  sp2       0     C7  0     C9  0    1H8   
CONNECT  ACD01  C9  sp2       0     C8  0     C10 0    1H9     
CONNECT  ACD01  C10 sp3       0     C9  0     C11 0    1H10 0    2H10
CONNECT  ACD01  C11 sp2       0     C10 0     C12 0    1H11 0    
CONNECT  ACD01  C12 sp2       0     C11 0     C13 0    1H12     
CONNECT  ACD01  C13 sp3       0     C12 0     C14 0    1H13 0    2H13
CONNECT  ACD01  C14 sp2       0     C13 0     C15 0    1H14     
CONNECT  ACD01  C15 sp2       0     C14 0     C16 0    1H15     
CONNECT  ACD01  C16 sp3       0     C15 0     C17 0    1H16 0    2H16
CONNECT  ACD01  C17 sp3       0     C16 0     C18 0    1H17 0    2H17 
CONNECT  ACD01  C18 sp3       0     C17 0     C19 0    1H18 0    2H18 
CONNECT  ACD01  C19 sp3       0     C18 0     C20 0    1H19 0    2H19
CONNECT  ACD01  C20 sp3       0     C19 0    1H20 0    2H20 0    3H20
CONNECT  ACD01  HO1 s         0     O1   
CONNECT  ACD01 1H2  s         0     C2
CONNECT  ACD01 2H2  s         0     C2
CONNECT  ACD01 1H3  s         0     C3
CONNECT  ACD01 2H3  s         0     C3
CONNECT  ACD01 1H4  s         0     C4
CONNECT  ACD01 2H4  s         0     C4
CONNECT  ACD01 1H5  s         0     C5
CONNECT  ACD01 1H6  s         0     C6
CONNECT  ACD01 1H7  s         0     C7
CONNECT  ACD01 2H7  s         0     C7
CONNECT  ACD01 1H8  s         0     C8
CONNECT  ACD01 1H9  s         0     C9
CONNECT  ACD01 1H10 s         0     C10
CONNECT  ACD01 2H10 s         0     C10
CONNECT  ACD01 1H11 s         0     C11
CONNECT  ACD01 1H12 s         0     C12
CONNECT  ACD01 1H13 s         0     C13
CONNECT  ACD01 2H13 s         0     C13
CONNECT  ACD01 1H14 s         0     C14
CONNECT  ACD01 1H15 s         0     C15
CONNECT  ACD01 1H16 s         0     C16
CONNECT  ACD01 2H16 s         0     C16
CONNECT  ACD01 1H17 s         0     C17
CONNECT  ACD01 2H17 s         0     C17
CONNECT  ACD01 1H18 s         0     C18
CONNECT  ACD01 2H18 s         0     C18
CONNECT  ACD01 1H19 s         0     C19
CONNECT  ACD01 2H19 s         0     C19
CONNECT  ACD01 1H20 s         0     C20
CONNECT  ACD01 2H20 s         0     C20
CONNECT  ACD01 3H20 s         0     C20



CONNECT  ACD02  C1  sp2       0     O1  0     O2  0     C2 
CONNECT  ACD02  O2  sp3       0     C1  0     HO2 
CONNECT  ACD02  O1  sp2       0     C1 
CONNECT  ACD02  C2  sp3       0     C1  0     C3  0    1H2  0    2H2
CONNECT  ACD02  C3  sp3       0     C2  0     C4  0    1H3  0    2H3
CONNECT  ACD02  C4  sp3       0     C3  0     C5  0    1H4  0    2H4
CONNECT  ACD02  C5  sp2       0     C4  0     C6  0    1H5      
CONNECT  ACD02  C6  sp2       0     C5  0     C7  0    1H6      
CONNECT  ACD02  C7  sp3       0     C6  0     C8  0    1H7  0    2H7
CONNECT  ACD02  C8  sp2       0     C7  0     C9  0    1H8   
CONNECT  ACD02  C9  sp2       0     C8  0     C10 0    1H9     
CONNECT  ACD02  C10 sp3       0     C9  0     C11 0    1H10 0    2H10
CONNECT  ACD02  C11 sp2       0     C10 0     C12 0    1H11 0    
CONNECT  ACD02  C12 sp2       0     C11 0     C13 0    1H12     
CONNECT  ACD02  C13 sp3       0     C12 0     C14 0    1H13 0    2H13
CONNECT  ACD02  C14 sp2       0     C13 0     C15 0    1H14     
CONNECT  ACD02  C15 sp2       0     C14 0     C16 0    1H15     
CONNECT  ACD02  C16 sp3       0     C15 0     C17 0    1H16 0    2H16
CONNECT  ACD02  C17 sp3       0     C16 0     C18 0    1H17 0    2H17 
CONNECT  ACD02  C18 sp3       0     C17 0     C19 0    1H18 0    2H18 
CONNECT  ACD02  C19 sp3       0     C18 0     C20 0    1H19 0    2H19
CONNECT  ACD02  C20 sp3       0     C19 0    1H20 0    2H20 0    3H20
CONNECT  ACD02  HO2 s         0     O2   
CONNECT  ACD02 1H2  s         0     C2
CONNECT  ACD02 2H2  s         0     C2
CONNECT  ACD02 1H3  s         0     C3
CONNECT  ACD02 2H3  s         0     C3
CONNECT  ACD02 1H4  s         0     C4
CONNECT  ACD02 2H4  s         0     C4
CONNECT  ACD02 1H5  s         0     C5
CONNECT  ACD02 1H6  s         0     C6
CONNECT  ACD02 1H7  s         0     C7
CONNECT  ACD02 2H7  s         0     C7
CONNECT  ACD02 1H8  s         0     C8
CONNECT  ACD02 1H9  s         0     C9
CONNECT  ACD02 1H10 s         0     C10
CONNECT  ACD02 2H10 s         0     C10
CONNECT  ACD02 1H11 s         0     C11
CONNECT  ACD02 1H12 s         0     C12
CONNECT  ACD02 1H13 s         0     C13
CONNECT  ACD02 2H13 s         0     C13
CONNECT  ACD02 1H14 s         0     C14
CONNECT  ACD02 1H15 s         0     C15
CONNECT  ACD02 1H16 s         0     C16
CONNECT  ACD02 2H16 s         0     C16
CONNECT  ACD02 1H17 s         0     C17
CONNECT  ACD02 2H17 s         0     C17
CONNECT  ACD02 1H18 s         0     C18
CONNECT  ACD02 2H18 s         0     C18
CONNECT  ACD02 1H19 s         0     C19
CONNECT  ACD02 2H19 s         0     C19
CONNECT  ACD02 1H20 s         0     C20
CONNECT  ACD02 2H20 s         0     C20
CONNECT  ACD02 3H20 s         0     C20



CONNECT  ACD-1  C1  sp2       0     O1  0     O2  0     C2 
CONNECT  ACD-1  O2  sp2       0     C1  
CONNECT  ACD-1  O1  sp2       0     C1 
CONNECT  ACD-1  C2  sp3       0     C1  0     C3  0    1H2  0    2H2
CONNECT  ACD-1  C3  sp3       0     C2  0     C4  0    1H3  0    2H3
CONNECT  ACD-1  C4  sp3       0     C3  0     C5  0    1H4  0    2H4
CONNECT  ACD-1  C5  sp2       0     C4  0     C6  0    1H5      
CONNECT  ACD-1  C6  sp2       0     C5  0     C7  0    1H6      
CONNECT  ACD-1  C7  sp3       0     C6  0     C8  0    1H7  0    2H7
CONNECT  ACD-1  C8  sp2       0     C7  0     C9  0    1H8   
CONNECT  ACD-1  C9  sp2       0     C8  0     C10 0    1H9     
CONNECT  ACD-1  C10 sp3       0     C9  0     C11 0    1H10 0    2H10
CONNECT  ACD-1  C11 sp2       0     C10 0     C12 0    1H11 0    
CONNECT  ACD-1  C12 sp2       0     C11 0     C13 0    1H12     
CONNECT  ACD-1  C13 sp3       0     C12 0     C14 0    1H13 0    2H13
CONNECT  ACD-1  C14 sp2       0     C13 0     C15 0    1H14     
CONNECT  ACD-1  C15 sp2       0     C14 0     C16 0    1H15     
CONNECT  ACD-1  C16 sp3       0     C15 0     C17 0    1H16 0    2H16
CONNECT  ACD-1  C17 sp3       0     C16 0     C18 0    1H17 0    2H17 
CONNECT  ACD-1  C18 sp3       0     C17 0     C19 0    1H18 0    2H18 
CONNECT  ACD-1  C19 sp3       0     C18 0     C20 0    1H19 0    2H19
CONNECT  ACD-1  C20 sp3       0     C19 0    1H20 0    2H20 0    3H20
CONNECT  ACD-1 1H2  s         0     C2
CONNECT  ACD-1 2H2  s         0     C2
CONNECT  ACD-1 1H3  s         0     C3
CONNECT  ACD-1 2H3  s         0     C3
CONNECT  ACD-1 1H4  s         0     C4
CONNECT  ACD-1 2H4  s         0     C4
CONNECT  ACD-1 1H5  s         0     C5
CONNECT  ACD-1 1H6  s         0     C6
CONNECT  ACD-1 1H7  s         0     C7
CONNECT  ACD-1 2H7  s         0     C7
CONNECT  ACD-1 1H8  s         0     C8
CONNECT  ACD-1 1H9  s         0     C9
CONNECT  ACD-1 1H10 s         0     C10
CONNECT  ACD-1 2H10 s         0     C10
CONNECT  ACD-1 1H11 s         0     C11
CONNECT  ACD-1 1H12 s         0     C12
CONNECT  ACD-1 1H13 s         0     C13
CONNECT  ACD-1 2H13 s         0     C13
CONNECT  ACD-1 1H14 s         0     C14
CONNECT  ACD-1 1H15 s         0     C15
CONNECT  ACD-1 1H16 s         0     C16
CONNECT  ACD-1 2H16 s         0     C16
CONNECT  ACD-1 1H17 s         0     C17
CONNECT  ACD-1 2H17 s         0     C17
CONNECT  ACD-1 1H18 s         0     C18
CONNECT  ACD-1 2H18 s         0     C18
CONNECT  ACD-1 1H19 s         0     C19
CONNECT  ACD-1 2H19 s         0     C19
CONNECT  ACD-1 1H20 s         0     C20
CONNECT  ACD-1 2H20 s         0     C20
CONNECT  ACD-1 3H20 s         0     C20


3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
# The default radius will added

RADIUS   ACD    O1  1.52
RADIUS   ACD    O2  1.52
RADIUS   ACD    HO1 1.20
RADIUS   ACD    HO2 1.20
RADIUS   ACD   1HA  1.20
RADIUS   ACD   2HB  1.20
RADIUS   ACD    C1  1.70        
RADIUS   ACD    C2  2.00       
RADIUS   ACD    C3  2.00       
RADIUS   ACD    C4  2.00       
RADIUS   ACD    C5  1.70       
RADIUS   ACD    C6  1.70       
RADIUS   ACD    C7  2.00       
RADIUS   ACD    C8  1.70       
RADIUS   ACD    C9  1.70       
RADIUS   ACD    C10 2.00       
RADIUS   ACD    C11 1.70       
RADIUS   ACD    C12 1.70       
RADIUS   ACD    C13 2.00       
RADIUS   ACD    C14 1.70       
RADIUS   ACD    C15 1.70       
RADIUS   ACD    C16 2.00       
RADIUS   ACD    C17 2.00       
RADIUS   ACD    C18 2.00
RADIUS   ACD    C19 2.00
RADIUS   ACD    C20 2.00
       
RADIUS   ACD   1H3  0.00         
RADIUS   ACD   2H3  0.00         
RADIUS   ACD   1H4  0.00         
RADIUS   ACD   2H4  0.00         
RADIUS   ACD   1H5  1.00         
RADIUS   ACD   1H6  1.00         
RADIUS   ACD   1H7  0.00         
RADIUS   ACD   2H7  0.00         
RADIUS   ACD   1H8  1.00         
RADIUS   ACD   1H9  1.00          
RADIUS   ACD   1H10 0.00          
RADIUS   ACD   2H10 0.00          
RADIUS   ACD   1H11 1.00          
RADIUS   ACD   1H12 1.00          
RADIUS   ACD   1H13 0.00          
RADIUS   ACD   2H13 0.00          
RADIUS   ACD   1H14 1.00          
RADIUS   ACD   1H15 1.00          
RADIUS   ACD   1H16 0.00          
RADIUS   ACD   2H16 0.00          
RADIUS   ACD   1H17 1.00
RADIUS   ACD   2H17 1.00
RADIUS   ACD   1H18 1.00          
RADIUS   ACD   2H18 1.00          
RADIUS   ACD   1H19 0.00          
RADIUS   ACD   2H19 0.00          
RADIUS   ACD   1H20 0.00          
RADIUS   ACD   2H20 0.00          
RADIUS   ACD   3H20 0.00          


CHARGE   ACD01  C2   0.000
CHARGE   ACD01  C1   0.550
CHARGE   ACD01  O1  -0.475
CHARGE   ACD01  O2  -0.475
CHARGE   ACD01  HO1  0.400

CHARGE   ACD02  C2   0.000
CHARGE   ACD02  C1   0.550
CHARGE   ACD02  O1  -0.475
CHARGE   ACD02  O2  -0.475
CHARGE   ACD02  HO2  0.400

CHARGE   ACD-1  C2  -0.160
CHARGE   ACD-1  C1   0.360
CHARGE   ACD-1  O1  -0.600
CHARGE   ACD-1  O2  -0.600


#==========================================================================================================================
#        GRP   #      BOND     AFFECTED_ATOMS
#123456789012345678901234567890
#-------|---|----|-|---------|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----|----
ROTAMER  ACD   0     C5 - C4   C3   C2   C1   O1   O2
ROTAMER  ACD   1     C4 - C3   C2   C1   O1   O2
ROTAMER  ACD   2     C3 - C2   C1   O1   O2
ROTAMER  ACD   3     C2 - C1   O1   O2
#=========================================================================



